REMARK Name = BDB017845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.727 -0.410 0.867 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.865 0.459 1.565 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.522 0.486 1.222 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.465 1.343 1.754 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.675 1.072 1.028 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.507 -0.037 0.077 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.625 2.143 2.654 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.976 -0.305 0.221 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.817 -1.132 -0.491 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.344 -1.889 -1.488 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.179 -1.193 -0.175 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.923 0.400 -1.337 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.172 1.364 -2.043 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.561 1.802 -3.313 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.713 1.288 -3.898 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.201 1.831 -5.455 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.480 0.344 -3.222 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.092 -0.089 -1.950 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.922 0.776 0.608 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.214 -0.438 1.218 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.944 -1.723 0.805 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.353 -0.345 2.640 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.751 -0.997 3.038 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.329 -1.079 0.618 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.026 -2.420 0.256 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -2.097 -3.327 0.838 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -1.654 -4.683 1.368 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -2.045 -3.598 2.331 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -3.450 -3.159 0.182 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -4.413 -4.081 0.678 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -4.163 -4.959 0.348 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.959 1.684 1.326 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -2.264 2.868 0.436 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.442 4.006 0.452 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.708 5.087 -0.391 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -2.802 5.041 -1.251 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -3.123 6.367 -2.298 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.639 3.928 -1.267 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.375 2.848 -0.421 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10